(2S)-2-butoxy-1-[(3S)-3-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one

C16H28N4O2S — CID 95621169

IUPAC(2S)-2-butoxy-1-[(3S)-3-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one
SMILESCCCCO[C@@H](C)C(=O)N1CCC[C@H](c2n[nH]c(=S)n2CC)C1
InChIInChI=1S/C16H28N4O2S/c1-4-6-10-22-12(3)15(21)19-9-7-8-13(11-19)14-17-18-16(23)20(14)5-2/h12-13H,4-11H2,1-3H3,(H,18,23)/t12-,13-/m0/s1
InChIKeyOPXYTQYJXWWQHF-STQMWFEESA-N
MW340.49 g/mol
LogP2.87
Rot. Bonds7

About (2S)-2-butoxy-1-[(3S)-3-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one

(2S)-2-butoxy-1-[(3S)-3-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one (PubChem CID 95621169) has the molecular formula C16H28N4O2S and a molecular weight of 340.49 g/mol. Its IUPAC name is (2S)-2-butoxy-1-[(3S)-3-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-2-butoxy-1-[(3S)-3-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one
PubChem CID95621169
Molecular FormulaC16H28N4O2S
Molecular Weight340.49 g/mol
Exact Mass340.19
IUPAC Name(2S)-2-butoxy-1-[(3S)-3-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one
SMILESCCCCO[C@@H](C)C(=O)N1CCC[C@H](c2n[nH]c(=S)n2CC)C1
InChIInChI=1S/C16H28N4O2S/c1-4-6-10-22-12(3)15(21)19-9-7-8-13(11-19)14-17-18-16(23)20(14)5-2/h12-13H,4-11H2,1-3H3,(H,18,23)/t12-,13-/m0/s1
InChIKeyOPXYTQYJXWWQHF-STQMWFEESA-N
XLogP2.87
TPSA63.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.49
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-butoxy-1-[(3S)-3-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one?
The IUPAC name of (2S)-2-butoxy-1-[(3S)-3-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one (CID 95621169) is (2S)-2-butoxy-1-[(3S)-3-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for (2S)-2-butoxy-1-[(3S)-3-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one?
The canonical SMILES for (2S)-2-butoxy-1-[(3S)-3-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one is CCCCO[C@@H](C)C(=O)N1CCC[C@H](c2n[nH]c(=S)n2CC)C1.
What is the InChIKey of (2S)-2-butoxy-1-[(3S)-3-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one?
The InChIKey is OPXYTQYJXWWQHF-STQMWFEESA-N. The full InChI is InChI=1S/C16H28N4O2S/c1-4-6-10-22-12(3)15(21)19-9-7-8-13(11-19)14-17-18-16(23)20(14)5-2/h12-13H,4-11H2,1-3H3,(H,18,23)/t12-,13-/m0/s1.
What are the key properties of (2S)-2-butoxy-1-[(3S)-3-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one?
(2S)-2-butoxy-1-[(3S)-3-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one has a molecular weight of 340.49 g/mol, XLogP of 2.87, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-butoxy-1-[(3S)-3-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 95621169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).